1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine

C24H36N4O2 — CID 111213375

IUPAC1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
SMILESCCN(CC)Cc1cccc(CN/C(=N\C)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C24H36N4O2/c1-6-28(7-2)18-21-10-8-9-20(15-21)17-27-24(25-3)26-14-13-19-11-12-22(29-4)23(16-19)30-5/h8-12,15-16H,6-7,13-14,17-18H2,1-5H3,(H2,25,26,27)
InChIKeyGCXNFLWLESOXIM-UHFFFAOYSA-N
MW412.58 g/mol
LogP3.45
Rot. Bonds11

About 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine

1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111213375) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111213375
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
SMILESCCN(CC)Cc1cccc(CN/C(=N\C)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C24H36N4O2/c1-6-28(7-2)18-21-10-8-9-20(15-21)17-27-24(25-3)26-14-13-19-11-12-22(29-4)23(16-19)30-5/h8-12,15-16H,6-7,13-14,17-18H2,1-5H3,(H2,25,26,27)
InChIKeyGCXNFLWLESOXIM-UHFFFAOYSA-N
XLogP3.45
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200730
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111200729
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170488
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340574
3-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634438
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111380786
3-[2-[[N-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667972
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111836223
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340529
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250801

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine (CID 111213375) is 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine is CCN(CC)Cc1cccc(CN/C(=N\C)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is GCXNFLWLESOXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-6-28(7-2)18-21-10-8-9-20(15-21)17-27-24(25-3)26-14-13-19-11-12-22(29-4)23(16-19)30-5/h8-12,15-16H,6-7,13-14,17-18H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 412.58 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111213375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).